(5Z)-2-(4-benzylpiperidin-1-yl)-5-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one;N,N-dimethylformamide

C41H40ClN5O3S — CID 45047438

IUPAC(5Z)-2-(4-benzylpiperidin-1-yl)-5-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one;N,N-dimethylformamide
SMILESCN(C)C=O.O=C1N=C(N2CCC(Cc3ccccc3)CC2)S/C1=C\c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2Cl)cc1
InChIInChI=1S/C38H33ClN4O2S.C3H7NO/c39-34-14-8-7-11-30(34)26-45-33-17-15-29(16-18-33)36-31(25-43(41-36)32-12-5-2-6-13-32)24-35-37(44)40-38(46-35)42-21-19-28(20-22-42)23-27-9-3-1-4-10-27;1-4(2)3-5/h1-18,24-25,28H,19-23,26H2;3H,1-2H3/b35-24-;
InChIKeyYROCDARLAGCIIN-NJEFOQKPSA-N
MW718.32 g/mol
LogP8.40
Rot. Bonds9

About (5Z)-2-(4-benzylpiperidin-1-yl)-5-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one;N,N-dimethylformamide

(5Z)-2-(4-benzylpiperidin-1-yl)-5-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one;N,N-dimethylformamide (PubChem CID 45047438) has the molecular formula C41H40ClN5O3S and a molecular weight of 718.32 g/mol. Its IUPAC name is (5Z)-2-(4-benzylpiperidin-1-yl)-5-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one;N,N-dimethylformamide.

Molecular Properties

Compound Name(5Z)-2-(4-benzylpiperidin-1-yl)-5-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one;N,N-dimethylformamide
PubChem CID45047438
Molecular FormulaC41H40ClN5O3S
Molecular Weight718.32 g/mol
Exact Mass717.25
IUPAC Name(5Z)-2-(4-benzylpiperidin-1-yl)-5-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one;N,N-dimethylformamide
SMILESCN(C)C=O.O=C1N=C(N2CCC(Cc3ccccc3)CC2)S/C1=C\c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2Cl)cc1
InChIInChI=1S/C38H33ClN4O2S.C3H7NO/c39-34-14-8-7-11-30(34)26-45-33-17-15-29(16-18-33)36-31(25-43(41-36)32-12-5-2-6-13-32)24-35-37(44)40-38(46-35)42-21-19-28(20-22-42)23-27-9-3-1-4-10-27;1-4(2)3-5/h1-18,24-25,28H,19-23,26H2;3H,1-2H3/b35-24-;
InChIKeyYROCDARLAGCIIN-NJEFOQKPSA-N
XLogP8.40
TPSA80.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.32
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(4-benzylpiperidin-1-yl)-5-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one;N,N-dimethylformamide?
The IUPAC name of (5Z)-2-(4-benzylpiperidin-1-yl)-5-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one;N,N-dimethylformamide (CID 45047438) is (5Z)-2-(4-benzylpiperidin-1-yl)-5-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one;N,N-dimethylformamide.
What is the SMILES notation for (5Z)-2-(4-benzylpiperidin-1-yl)-5-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one;N,N-dimethylformamide?
The canonical SMILES for (5Z)-2-(4-benzylpiperidin-1-yl)-5-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one;N,N-dimethylformamide is CN(C)C=O.O=C1N=C(N2CCC(Cc3ccccc3)CC2)S/C1=C\c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2Cl)cc1.
What is the InChIKey of (5Z)-2-(4-benzylpiperidin-1-yl)-5-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one;N,N-dimethylformamide?
The InChIKey is YROCDARLAGCIIN-NJEFOQKPSA-N. The full InChI is InChI=1S/C38H33ClN4O2S.C3H7NO/c39-34-14-8-7-11-30(34)26-45-33-17-15-29(16-18-33)36-31(25-43(41-36)32-12-5-2-6-13-32)24-35-37(44)40-38(46-35)42-21-19-28(20-22-42)23-27-9-3-1-4-10-27;1-4(2)3-5/h1-18,24-25,28H,19-23,26H2;3H,1-2H3/b35-24-;.
What are the key properties of (5Z)-2-(4-benzylpiperidin-1-yl)-5-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one;N,N-dimethylformamide?
(5Z)-2-(4-benzylpiperidin-1-yl)-5-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one;N,N-dimethylformamide has a molecular weight of 718.32 g/mol, XLogP of 8.40, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(4-benzylpiperidin-1-yl)-5-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one;N,N-dimethylformamide is sourced from PubChem (CID 45047438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).